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Cd3HgPd4

Alexandria ALEX

Alex-ID: agm081589971 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
Cd3HgPd4
Alex-ID
agm081589971
Elements
3
Sites
16
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
282.35
ų
Cell a
4.8650
Å
Cell b
6.0755
Å
Cell c
9.5528
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3HgPd4
Cd
6.00 · 37.5%
Hg
2.00 · 12.5%
Pd
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.3306
eV/atom
Corrected total energy
-53.0955
eV
Raw total energy
-53.0955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
4.4031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_266_spg51

Decomposition

Cd3HgPd4

Computed at

2025-02-25 20:47:28

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm081589971).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm081589971
data_agm081589971
_cell_length_a     4.86501
_cell_length_b     6.07548
_cell_length_c     9.55279
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.35430
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cd1 Cd 0.50000 0.00000 0.50000 1.00000
  Cd2 Cd 0.50000 0.00000 0.00000 1.00000
  Cd3 Cd 0.92067 0.00000 0.75000 1.00000
  Cd4 Cd 0.07933 0.00000 0.25000 1.00000
  Cd5 Cd 0.92150 0.50000 0.75000 1.00000
  Cd6 Cd 0.07850 0.50000 0.25000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.24820 0.50000 1.00000
  Pd2 Pd 0.00000 0.75180 0.50000 1.00000
  Pd3 Pd 0.00000 0.75180 0.00000 1.00000
  Pd4 Pd 0.00000 0.24820 0.00000 1.00000
  Pd5 Pd 0.41089 0.24884 0.75000 1.00000
  Pd6 Pd 0.58911 0.75116 0.25000 1.00000
  Pd7 Pd 0.41089 0.75116 0.75000 1.00000
  Pd8 Pd 0.58911 0.24884 0.25000 1.00000
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